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-0.8365 0.4983 0.9938 0.8358 -1.2545 -0.1395 0.2792 -1.7266 0.0429 -0.115 -0.6064 -0.4458 0.0653 -0.0731 0.3369 -0.3701 0.4497 -0.2575 0.1525 0.0362 -0.5078 -0.5904 -0.8553 0.7068 2.1106 1.4614 -1.797 -1.0574 -0.3446 1.2287 0.5975 1.9243 -1.7224 -1.5768 0.6659 0.5662 -2.8144 -1.4673 0.3535 -0.866 -0.5832 -0.5313 0.5906 -0.6901 0.7991 -0.4899 0.9823 -0.7037 -0.6851 -1.4475 0.1929 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006517E500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.3566 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12247410016336610149 10049733 35 18334855000324359245 10066227 49 18266175223121328839 10258705 36 17825677922514401707 10319688 140 18263368164839075636 10411042 1 18409730651544530244 11135609 201 10303813181636303125 11409948 8 18271513262201154594 11410812 94 16298656184742316412 117089 54 18408892819315260370 11756154 67 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17689995635460679758 4756326 101 15214441134990019164 5309563 4 18409167688394535408 54039377 194 18411140212993581990 5718773 13 18410291414958080011 57303763 176 18272367526964930677 5937810 71 11025803084898880511 636775 8 18267594503775338326 6636798 310 17418094321683026315 6691757 9 15697704957111788429 7970288 3 18408604760042577266 9555976 147 17560817485210303641 96874 4 18129939096187629807 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.14 27.65 5.31 1.1 11.96 3.84 0.07 -44.41 -1.46 2.98 -0.83 -2.32 -0.38 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1305.595 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 31 25 108 71 54 38 30 18 59 33 85 45 98 81 3 13 88 56 92 27 39 5 34 49 26 42 47 36 74 106 94 32 53 70 58 72 66 73 95 61 63 90 55 96 37 6 16 52 89 75 11 48 62 8 101 29 50 68 4 51 28 65 2 19 86 104 103 9 82 21 69 60 91 24 107 35 43 20 79 97 80 12 40 67 46 78 93 102 41 7 105 76 83 99 100 57 23 10 44 22 77 64 84 14 87 17 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.56 12 0.37 13 0.37 14 0.57 15 0.3 16 0.3 17 0.41 18 0.28 19 0.28 2 -0.57 20 -0.15 21 0.09 22 0.16 23 -0.15 24 0.54 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.28 4 -0.36 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 -0.62 8 -0.55 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 3 5 7 17 cation 6 1 6 15 16 18 19 rings 6 25 26 27 28 29 30 rings 6 5 9 10 11 12 13 rings 6 7 17 20 21 22 23 rings 32 0 0 0 0 0 0 0 1 2